| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nc2n(n1)[C@H](C(=C(N2)C)C(=O)OC(C)C)c3ccc(c(c3)OC)OCc4ccc(cc4)C |
| Molar mass | 508.21443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73562 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.599214 |
| InChI | InChI=1/C27H36N4O4S/c1-7-36-27-29-26-28-18(5)23(25(32)35-16(2)3)24(31(26)30-27)20-12-13-21(22(14-20)33-6)34-15-19-10-8-17(4)9-11-19/h8-14,16,24,26-30H,7,15H2,1-6H3/t24-,26+,27-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1955.227111 |
| Input SMILES | CCSc1nc2n(n1)[C@@H](c1ccc(c(c1)OC)OCc1ccc(cc1)C)C(=C(N2)C)C(=O)OC(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H36N4O4S/c1-7-36-27-29-26-28-18(5)23(25(32)35-16(2)3)24(31(26)30-27)20-12-13-21(22(14-20)33-6)34-15-19-10-8-17(4)9-11-19/h8-14,16,24,26-30H,7,15H2,1-6H3/t24-,26+,27-/m0/s1 |
| Total Energy | -1955.192371 |
| Entropy | 3.755693D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.191427 |
| Standard InChI Key | InChIKey=RDFQQDKZYUSLHN-OIKPOIBNSA-N |
| Final Isomeric SMILES | CCS[C@H]1N[C@H]2NC(=C([C@@H](N2N1)c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)OC(C)C)C |
| SMILES | CCS[C@H]1N[C@@H]2N(N1)[C@@H](c1ccc(c(c1)OC)OCc1ccc(cc1)C)C(=C(N2)C)C(=O)OC(C)C |
| Gibbs energy | -1955.303403 |
| Thermal correction to Energy | 0.633953 |
| Thermal correction to Enthalpy | 0.634898 |
| Thermal correction to Gibbs energy | 0.522921 |
