| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccccc2c3c1-c4nc5cc(c(cc5c(=O)n4CC3)O)S(=O)(=O)Oc6ccccc6 |
| Molar mass | 501.13584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.27955 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.495932 |
| InChI | InChI=1/C27H23N3O5S/c1-2-13-29-22-11-7-6-10-18(22)19-12-14-30-26(25(19)29)28-21-16-24(23(31)15-20(21)27(30)32)36(33,34)35-17-8-4-3-5-9-17/h3-11,15-16,31H,2,12-14H2,1H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1970.492309 |
| Input SMILES | CCCn1c2ccccc2c2c1c1nc3cc(c(cc3c(=O)n1CC2)O)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C27H23N3O5S/c1-2-13-29-22-11-7-6-10-18(22)19-12-14-30-26(25(19)29)28-21-16-24(23(31)15-20(21)27(30)32)36(33,34)35-17-8-4-3-5-9-17/h3-11,15-16,31H,2,12-14H2,1H3 |
| Total Energy | -1970.46468 |
| Entropy | 3.010196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1970.463736 |
| Standard InChI Key | InChIKey=WFIPAWWNDFPMNB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCn1c2ccccc2c3CCN4C(=O)c5cc(O)c(cc5N=C4c13)[S](=O)(=O)Oc6ccccc6 |
| SMILES | CCCn1c2ccccc2c2c1c1nc3cc(c(cc3c(=O)n1CC2)O)S(=O)(=O)Oc1ccccc1 |
| Gibbs energy | -1970.553485 |
| Thermal correction to Energy | 0.52356 |
| Thermal correction to Enthalpy | 0.524504 |
| Thermal correction to Gibbs energy | 0.434755 |
