| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@H]2C3=C(c4ccccc4O[C@@H]3c5ccccc5)[NH+]=C6N2NC(=N6)SC |
| Molar mass | 499.18039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78187 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.545576 |
| InChI | InChI=1/C28H30N4O3S/c1-4-34-21-15-14-18(16-22(21)33-2)25-23-24(29-27-30-28(36-3)31-32(25)27)19-12-8-9-13-20(19)35-26(23)17-10-6-5-7-11-17/h5-16,25-31H,4H2,1-3H3/t25-,26+,27+,28-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1915.149698 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1C2=C([NH+]=c3n1[nH]c(n3)SC)c1c(O[C@@H]2c2ccccc2)cccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H30N4O3S/c1-4-34-21-15-14-18(16-22(21)33-2)25-23-24(29-27-30-28(36-3)31-32(25)27)19-12-8-9-13-20(19)35-26(23)17-10-6-5-7-11-17/h5-16,25-31H,4H2,1-3H3/t25-,26+,27+,28-/m0/s1 |
| Total Energy | -1915.119672 |
| Entropy | 3.207915D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.118728 |
| Standard InChI Key | InChIKey=YBHZPEDBYITSHQ-HFLBTKGNSA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1OC)[C@@H]2N3N[C@H](N[C@H]3NC4=C2[C@H](Oc5ccccc45)c6ccccc6)SC |
| SMILES | CCOc1ccc(cc1OC)[C@@H]1N2N[C@H](N[C@H]2NC2=C1[C@H](Oc1c2cccc1)c1ccccc1)SC |
| Gibbs energy | -1915.214372 |
| Thermal correction to Energy | 0.575602 |
| Thermal correction to Enthalpy | 0.576546 |
| Thermal correction to Gibbs energy | 0.480903 |
