| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cc(c2c1cccc2)C[NH+]3CCC(CC3)[C@]4(C(=O)N(C(=O)N4)C[C@@H]5CCCO5)c6ccccn6 |
| Molar mass | 488.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24311 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.643996 |
| InChI | InChI=1/C28H34N5O3/c1-31-17-20(23-8-2-3-9-24(23)31)18-32-14-11-21(12-15-32)28(25-10-4-5-13-29-25)26(34)33(27(35)30-28)19-22-7-6-16-36-22/h2-5,8-10,13,17,21-22,32H,6-7,11-12,14-16,18-19H2,1H3,(H,30,35)/t22-,28+/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1576.175166 |
| Input SMILES | O=C1N[C@](C(=O)N1C[C@@H]1CCCO1)(C1CC[NH+](CC1)Cc1cn(c2c1cccc2)C)c1ccccn1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H34N5O3/c1-31-17-20(23-8-2-3-9-24(23)31)18-32-14-11-21(12-15-32)28(25-10-4-5-13-29-25)26(34)33(27(35)30-28)19-22-7-6-16-36-22/h2-5,8-10,13,17,21-22,32H,6-7,11-12,14-16,18-19H2,1H3,(H,30,35)/t22-,28+/m0/s1 |
| Total Energy | -1576.145484 |
| Entropy | 3.207043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.14454 |
| Standard InChI Key | InChIKey=AVNBCMMHTKDDPY-RBISFHTESA-N |
| Final Isomeric SMILES | CN1C=C(C[NH]2CCC(CC2)[C@@]3(NC(=O)N(C[C@@H]4CCCO4)C3=O)[C]5[CH][CH][CH][CH][N]5)[C]6[CH][CH][CH][CH][C]16 |
| SMILES | O=C1N[C@](C(=O)N1C[C@@H]1CCCO1)([C@@H]1CC[NH](CC1)C[C]1=[CH][N]([C]2[C]1[CH][CH][CH][CH]2)C)[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1576.240158 |
| Thermal correction to Energy | 0.673677 |
| Thermal correction to Enthalpy | 0.674621 |
| Thermal correction to Gibbs energy | 0.579004 |
