| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)/C=C/2\CCC[C@@H]3C2=NN([C@H]3c4ccco4)C(=O)CSc5[nH]ncn5 |
| Molar mass | 409.12086 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23575 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.40399 |
| InChI | InChI=1/C20H19N5O3S/c26-17(11-29-20-21-12-22-23-20)25-19(16-7-3-9-28-16)15-6-1-4-13(18(15)24-25)10-14-5-2-8-27-14/h2-3,5,7-10,12,15,19H,1,4,6,11H2,(H,21,22,23)/b13-10+/t15-,19-/m1/s1/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1662.272026 |
| Input SMILES | O=C(N1N=C2[C@H]([C@@H]1c1ccco1)CCC/C/2=C\c1ccco1)CSc1ncn[nH]1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H19N5O3S/c26-17(11-29-20-21-12-22-23-20)25-19(16-7-3-9-28-16)15-6-1-4-13(18(15)24-25)10-14-5-2-8-27-14/h2-3,5,7-10,12,15,19H,1,4,6,11H2,(H,21,22,23)/b13-10+/t15-,19-/m1/s1 |
| Total Energy | -1662.248504 |
| Entropy | 2.808452D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1662.24756 |
| Standard InChI Key | InChIKey=BXYPAUPAZSKHBI-LPDPEWCVSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N]C=NN1)N2N=C\3[C@@H](CCCC3=C\c4occc4)[C@@H]2c5occc5 |
| SMILES | O=C(N1N=C2[C@H]([C@@H]1C1=[CH][CH]=CO1)CCC/C/2=C\C1=[CH][CH]=CO1)CS[C]1[NH]N=[CH][N]1 |
| Gibbs energy | -1662.331294 |
| Thermal correction to Energy | 0.427512 |
| Thermal correction to Enthalpy | 0.428456 |
| Thermal correction to Gibbs energy | 0.344722 |
