| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)Nc4ccc5c(c4)OCO5)N)C1 |
| Molar mass | 428.09768 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92365 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.41185 |
| InChI | InChI=1/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2006.032546 |
| Input SMILES | C[C@H]1CCc2c(C1)sc1c2c(N)nc(n1)SCC(=O)Nc1ccc2c(c1)OCO2 |
| Number of orbitals | 483 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C24H27N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,25,27H,4-5,12,15H2,1-3H3 |
| Total Energy | -2006.008007 |
| Entropy | 2.836592D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2006.007062 |
| Standard InChI Key | InChIKey=KMURBEHDJNJIRL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[NH](C)C[C]1[C](O)[CH][CH][C]2[C]1OC(=C[C]3[CH]N(C)[C]4[CH][CH][CH][CH][C]34)C2=O |
| SMILES | C[C@H]1CC[C]2=C(C1)S[C]1[C]2[C]([N][C]([N]1)SCC(=O)N[C]1[CH][CH][C]2[C]([CH]1)OCO2)N |
| Gibbs energy | -2006.091635 |
| Thermal correction to Energy | 0.43639 |
| Thermal correction to Enthalpy | 0.437334 |
| Thermal correction to Gibbs energy | 0.352761 |
