| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(nnc2SCC(=O)N3CC(=O)Nc4c3cccc4)[C@@H]5COc6ccccc6O5 |
| Molar mass | 499.13143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49291 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.471982 |
| InChI | InChI=1/C26H23N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22,26,29H,14-16H2,(H,27,32)/t22-,26+/m0/s1/f/h27H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1965.539908 |
| Input SMILES | O=C1Nc2ccccc2N(C1)C(=O)CSc1nnc(n1c1ccccc1)[C@@H]1COc2c(O1)cccc2 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C26H23N5O4S/c32-23-14-30(19-11-5-4-10-18(19)27-23)24(33)16-36-26-29-28-25(31(26)17-8-2-1-3-9-17)22-15-34-20-12-6-7-13-21(20)35-22/h1-13,22,26,29H,14-16H2,(H,27,32)/t22-,26+/m0/s1 |
| Total Energy | -1965.512397 |
| Entropy | 3.110750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1965.511453 |
| Standard InChI Key | InChIKey=ONVJAONPGBJHQC-BKMJKUGQSA-N |
| Final Isomeric SMILES | O=C1CN(C(=O)CS[C@@H]2NN=C([C@@H]3COc4ccccc4O3)N2c5ccccc5)c6ccccc6N1 |
| SMILES | O=C1Nc2ccccc2N(C1)C(=O)CS[C@@H]1NN=C(N1c1ccccc1)[C@@H]1COc2c(O1)cccc2 |
| Gibbs energy | -1965.6042 |
| Thermal correction to Energy | 0.499493 |
| Thermal correction to Enthalpy | 0.500437 |
| Thermal correction to Gibbs energy | 0.40769 |
