| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)sc(n2)N(CCCN3CCOCC3)C(=O)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 515.20901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53453 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.614543 |
| InChI | InChI=1/C26H33N3O6S/c1-5-35-19-7-8-20-23(17-19)36-26(27-20)29(10-6-9-28-11-13-34-14-12-28)25(30)18-15-21(31-2)24(33-4)22(16-18)32-3/h7-8,15-17H,5-6,9-14H2,1-4H3 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2013.146061 |
| Input SMILES | CCOc1ccc2c(c1)sc(n2)N(C(=O)c1cc(OC)c(c(c1)OC)OC)CCCN1CCOCC1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H33N3O6S/c1-5-35-19-7-8-20-23(17-19)36-26(27-20)29(10-6-9-28-11-13-34-14-12-28)25(30)18-15-21(31-2)24(33-4)22(16-18)32-3/h7-8,15-17H,5-6,9-14H2,1-4H3 |
| Total Energy | -2013.112233 |
| Entropy | 3.582425D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2013.111289 |
| Standard InChI Key | InChIKey=KBZDGDRQZPJIKU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOc1ccc2nc(sc2c1)N(CCCN3CCOCC3)C(=O)c4cc(OC)c(OC)c(OC)c4 |
| SMILES | CCOc1ccc2c(c1)sc(n2)N(C(=O)c1cc(OC)c(c(c1)OC)OC)CCCN1CCOCC1 |
| Gibbs energy | -2013.218099 |
| Thermal correction to Energy | 0.648371 |
| Thermal correction to Enthalpy | 0.649316 |
| Thermal correction to Gibbs energy | 0.542506 |
