| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=[NH+]1)N=C([N-]2)SCc3ccccc3Cl)c4ccc(c(c4)OC)OC)C(=O)N |
| Molar mass | 471.11319 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24393 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.452841 |
| InChI | InChI=1/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2199.256726 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1N2[N-]C(=NC2=[NH+]C(=C1C(=O)N)C)SCc1ccccc1Cl |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1 |
| Total Energy | -2199.228115 |
| Entropy | 3.182559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2199.227171 |
| Standard InChI Key | InChIKey=XJVCZVMIPSISTF-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2N3[N][C]([N][C]3NC(=C2C(N)=O)C)SC[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@H]1C(=C(C)N[C]2[N@@]1[N][C]([N]2)SC[C]1[CH][CH][CH][CH][C]1Cl)C(=O)N |
| Gibbs energy | -2199.322059 |
| Thermal correction to Energy | 0.481452 |
| Thermal correction to Enthalpy | 0.482396 |
| Thermal correction to Gibbs energy | 0.387508 |
