| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1[C@@H]4C(=N[C@@H](N(C4=O)c5c(cc(cc5C)C)C)O)O |
| Molar mass | 447.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.91927 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.580463 |
| InChI | InChI=1/C26H31N4O3/c1-5-29-11-10-18-17-8-6-7-9-19(17)27-21(18)23(29)20-24(31)28-26(33)30(25(20)32)22-15(3)12-14(2)13-16(22)4/h6-9,12-13,20-21,23,26-27,33H,5,10-11H2,1-4H3,(H,28,31)/t20-,21+,23+,26+/m1/s1/f/h31H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1444.243511 |
| Input SMILES | CCN1CCC2=c3c(=[NH+][C@@H]2[C@@H]1[C@@H]1C(=N[C@@H](N(C1=O)c1c(C)cc(cc1C)C)O)O)cccc3 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H31N4O3/c1-5-29-11-10-18-17-8-6-7-9-19(17)27-21(18)23(29)20-24(31)28-26(33)30(25(20)32)22-15(3)12-14(2)13-16(22)4/h6-9,12-13,20-21,23,26-27,33H,5,10-11H2,1-4H3,(H,28,31)/t20-,21+,23+,26+/m1/s1 |
| Total Energy | -1444.215529 |
| Entropy | 2.948885D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1444.214585 |
| Standard InChI Key | InChIKey=YUORNSOGEMZEBN-ZRAZWPEBSA-N |
| Final Isomeric SMILES | CCN1CCC2=C3C=CC=C[C]3N[C@@H]2[C@@H]1[C@@H]4C(=N[C@H](O)N([C]5[C](C)[CH][C](C)[CH][C]5C)C4=O)O |
| SMILES | CCN1CCC2=[C]3[C]([NH][C@@H]2[C@@H]1[C@@H]1C(=N[C@@H]([N@@]([C]1=O)[C]1[C]([CH][C]([CH][C]1C)C)C)O)O)[CH]=[CH][CH]=[CH]3 |
| Gibbs energy | -1444.302506 |
| Thermal correction to Energy | 0.608445 |
| Thermal correction to Enthalpy | 0.609389 |
| Thermal correction to Gibbs energy | 0.521468 |
