| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)/C=C/c3cc(c(c(c3)OC)OC)OC)CN(CC2)C(=O)OCC |
| Molar mass | 518.17229 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77262 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.573255 |
| InChI | InChI=1/C25H30N2O8S/c1-6-34-24(29)21-16-10-11-27(25(30)35-7-2)14-19(16)36-23(21)26-20(28)9-8-15-12-17(31-3)22(33-5)18(13-15)32-4/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,28)/b9-8+/f/h26H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2068.923161 |
| Input SMILES | CCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)sc2c1CCN(C2)C(=O)OCC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H30N2O8S/c1-6-34-24(29)21-16-10-11-27(25(30)35-7-2)14-19(16)36-23(21)26-20(28)9-8-15-12-17(31-3)22(33-5)18(13-15)32-4/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,28)/b9-8+ |
| Total Energy | -2068.887727 |
| Entropy | 3.705249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2068.886782 |
| Standard InChI Key | InChIKey=VDXAMPPGSQUTKK-CMDGGOBGSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)\C=C\[C]2[CH][C](OC)[C](OC)[C]([CH]2)OC)SC3=C1CCN(C3)C(=O)OCC |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CCN(C2)C(=O)OCC)NC(=O)/C=C/[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC |
| Gibbs energy | -2068.997254 |
| Thermal correction to Energy | 0.608689 |
| Thermal correction to Enthalpy | 0.609634 |
| Thermal correction to Gibbs energy | 0.499162 |
