| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)CC(=O)c2ccc3c(c2)-c4ccccc4C3)c5ccc6c(c5)OCO6 |
| Molar mass | 440.13722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33643 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.444247 |
| InChI | InChI=1/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1/f/h27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1479.061782 |
| Input SMILES | O=C(c1ccc2c(-c3ccccc3C2)c1)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2 |
| Number of orbitals | 535 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C26H20N2O5/c1-26(18-8-9-22-23(12-18)33-14-32-22)24(30)28(25(31)27-26)13-21(29)17-7-6-16-10-15-4-2-3-5-19(15)20(16)11-17/h2-9,11-12H,10,13-14H2,1H3,(H,27,31)/t26-/m1/s1 |
| Total Energy | -1479.037023 |
| Entropy | 2.825859D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1479.036079 |
| Standard InChI Key | InChIKey=FWTOKFZHEUHYQV-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C@@]1(NC(=O)N(CC(=O)[C]2[CH][CH][C]3C[C]4[CH][CH][CH][CH][C]4[C]3[CH]2)C1=O)[C]5[CH][CH][C]6OCO[C]6[CH]5 |
| SMILES | O=C1N[C@](C(=O)N1CC(=O)[C]1[CH][CH][C]2[C]([CH]1)[C]1[CH][CH][CH][CH][C]1C2)(C)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1479.120332 |
| Thermal correction to Energy | 0.469005 |
| Thermal correction to Enthalpy | 0.46995 |
| Thermal correction to Gibbs energy | 0.385696 |
