| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(c(n(n1)c2ccc(cc2)OC)[O-])C3=C(C(=O)N(C3=O)Cc4ccccc4)N5CCCCC5 |
| Molar mass | 485.21888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.52036 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.570658 |
| InChI | InChI=1/C28H29N4O4/c1-3-22-23(27(34)32(29-22)20-12-14-21(36-2)15-13-20)24-25(30-16-8-5-9-17-30)28(35)31(26(24)33)18-19-10-6-4-7-11-19/h4,6-7,10-15H,3,5,8-9,16-18H2,1-2H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1593.917445 |
| Input SMILES | CCc1nn(c(c1C1=C(N2CCCCC2)C(=O)N(C1=O)Cc1ccccc1)[O-])c1ccc(cc1)OC |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H29N4O4/c1-3-22-23(27(34)32(29-22)20-12-14-21(36-2)15-13-20)24-25(30-16-8-5-9-17-30)28(35)31(26(24)33)18-19-10-6-4-7-11-19/h4,6-7,10-15H,3,5,8-9,16-18H2,1-2H3 |
| Total Energy | -1593.887025 |
| Entropy | 3.299748D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.886081 |
| Standard InChI Key | InChIKey=JBTDAALRYSFDOL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[N]N([C]2[CH][CH][C]([CH][CH]2)OC)[C]([O])[C]1C3=C(N4CCCCC4)C(=O)N(C[C]5[CH][CH][CH][CH][CH]5)C3=O |
| SMILES | CC[C]1[N][N@@]([C]([C]1C1=C(N2CCCCC2)C(=O)N(C1=O)C[C]1[CH][CH][CH][CH][CH]1)[O])[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1593.984463 |
| Thermal correction to Energy | 0.601078 |
| Thermal correction to Enthalpy | 0.602022 |
| Thermal correction to Gibbs energy | 0.503639 |
