| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(s1)C)C2=NN=C3[C@H]2[C@@H](C(=C(O3)N)C#N)c4ccc5c(c4)OCO5 |
| Molar mass | 392.09431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59848 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.357411 |
| InChI | InChI=1/C20H16N4O3S/c1-9-5-12(10(2)28-9)18-17-16(11-3-4-14-15(6-11)26-8-25-14)13(7-21)19(22)27-20(17)24-23-18/h3-6,16-17H,8,22H2,1-2H3/t16-,17+/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1606.127145 |
| Input SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1ccc2c(c1)OCO2)c1cc(sc1C)C |
| Number of orbitals | 456 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C20H16N4O3S/c1-9-5-12(10(2)28-9)18-17-16(11-3-4-14-15(6-11)26-8-25-14)13(7-21)19(22)27-20(17)24-23-18/h3-6,16-17H,8,22H2,1-2H3/t16-,17+/m1/s1 |
| Total Energy | -1606.104098 |
| Entropy | 2.648030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.103154 |
| Standard InChI Key | InChIKey=CEXZKBJLDMFGJO-SJORKVTESA-N |
| Final Isomeric SMILES | Cc1sc(C)c(c1)C2=NN=C3OC(=C(C#N)[C@@H]([C]4[CH][CH][C]5OCO[C]5[CH]4)[C@@H]23)N |
| SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCO2)[C]1[CH]=C(S[C]=1C)C |
| Gibbs energy | -1606.182105 |
| Thermal correction to Energy | 0.380458 |
| Thermal correction to Enthalpy | 0.381402 |
| Thermal correction to Gibbs energy | 0.302451 |
