| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2ccc(c(c2)OCC)OCc3cccc(c3)C)/C(=O)N=C4N1N=C(S4)c5cccnc5 |
| Molar mass | 497.15216 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.12799 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.492673 |
| InChI | InChI=1/C27H23N5O3S/c1-3-34-23-14-18(9-10-22(23)35-16-19-7-4-6-17(2)12-19)13-21-24(28)32-27(30-25(21)33)36-26(31-32)20-8-5-11-29-15-20/h4-15,28H,3,16H2,1-2H3/b21-13-,28-24? |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1929.629521 |
| Input SMILES | CCOc1cc(ccc1OCc1cccc(c1)C)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)c1cccnc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H23N5O3S/c1-3-34-23-14-18(9-10-22(23)35-16-19-7-4-6-17(2)12-19)13-21-24(28)32-27(30-25(21)33)36-26(31-32)20-8-5-11-29-15-20/h4-15,28H,3,16H2,1-2H3/b21-13-,28-24? |
| Total Energy | -1929.599408 |
| Entropy | 3.409727D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.598463 |
| Standard InChI Key | InChIKey=WFAAXMTYWROQOQ-WUXVYIAASA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1OCc2cccc(C)c2)\C=C/3C(=N)N4N=C(SC4=NC3=O)c5cccnc5 |
| SMILES | CCOc1cc(ccc1OCc1cccc(c1)C)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)c1cccnc1 |
| Gibbs energy | -1929.700124 |
| Thermal correction to Energy | 0.522786 |
| Thermal correction to Enthalpy | 0.523731 |
| Thermal correction to Gibbs energy | 0.42207 |
