| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1)C(=O)N(CCCN2CCOCC2)c3nc4c(ccc(c4s3)OC)OC |
| Molar mass | 513.22974 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81236 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.640537 |
| InChI | InChI=1/C27H35N3O5S/c1-4-5-17-35-21-9-7-20(8-10-21)26(31)30(14-6-13-29-15-18-34-19-16-29)27-28-24-22(32-2)11-12-23(33-3)25(24)36-27/h7-12H,4-6,13-19H2,1-3H3 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1977.308106 |
| Input SMILES | CCCCOc1ccc(cc1)C(=O)N(c1sc2c(n1)c(OC)ccc2OC)CCCN1CCOCC1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H35N3O5S/c1-4-5-17-35-21-9-7-20(8-10-21)26(31)30(14-6-13-29-15-18-34-19-16-29)27-28-24-22(32-2)11-12-23(33-3)25(24)36-27/h7-12H,4-6,13-19H2,1-3H3 |
| Total Energy | -1977.274211 |
| Entropy | 3.635049D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1977.273267 |
| Standard InChI Key | InChIKey=SXHUWJUNCQQGNF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1)C(=O)N(CCCN2CCOCC2)c3sc4c(OC)ccc(OC)c4n3 |
| SMILES | CCCCOc1ccc(cc1)C(=O)N(c1sc2c(n1)c(OC)ccc2OC)CCCN1CCOCC1 |
| Gibbs energy | -1977.381646 |
| Thermal correction to Energy | 0.674431 |
| Thermal correction to Enthalpy | 0.675376 |
| Thermal correction to Gibbs energy | 0.566997 |
