| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCCOc2ccccc2C)Cl)/C=C\3/C(=[NH2+])N4C(=NC3=O)SC(=N4)C(C)C |
| Molar mass | 527.15198 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.27136 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.54752 |
| InChI | InChI=1/C26H31ClN4O4S/c1-5-33-21-14-17(12-18-23(28)31-26(29-24(18)32)36-25(30-31)15(2)3)13-19(27)22(21)35-11-10-34-20-9-7-6-8-16(20)4/h6-9,13-15,18,23H,5,10-12,28H2,1-4H3/t18-,23+/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2374.306164 |
| Input SMILES | CCOc1cc(cc(c1OCCOc1ccccc1C)Cl)/C=C/1\C(=O)N=c2n(C1=[NH2+])nc(s2)C(C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H31ClN4O4S/c1-5-33-21-14-17(12-18-23(28)31-26(29-24(18)32)36-25(30-31)15(2)3)13-19(27)22(21)35-11-10-34-20-9-7-6-8-16(20)4/h6-9,13-15,18,23H,5,10-12,28H2,1-4H3/t18-,23+/m0/s1 |
| Total Energy | -2374.272845 |
| Entropy | 3.565085D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2374.271901 |
| Standard InChI Key | InChIKey=BAXFCQAXDNPYNR-FDDCHVKYSA-N |
| Final Isomeric SMILES | CCOc1cc(C[C@H]2[C@H](N)N3N=C(SC3=NC2=O)C(C)C)cc(Cl)c1OCCOc4ccccc4C |
| SMILES | CCOc1cc(cc(c1OCCOc1ccccc1C)Cl)C[C@@H]1C(=O)N=c2n([C@H]1N)nc(s2)C(C)C |
| Gibbs energy | -2374.378194 |
| Thermal correction to Energy | 0.580839 |
| Thermal correction to Enthalpy | 0.581783 |
| Thermal correction to Gibbs energy | 0.47549 |
