| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)CN2c3c(ccc[nH+]3)N[C@@H]2SCc4ccc(cc4)C(=O)NCCc5c[nH]c[nH+]5 |
| Molar mass | 502.2151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82323 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.588378 |
| InChI | InChI=1/C27H30N6O2S/c1-35-23-10-6-19(7-11-23)16-33-25-24(3-2-13-29-25)32-27(33)36-17-20-4-8-21(9-5-20)26(34)30-14-12-22-15-28-18-31-22/h2-11,13,15,18,27-29,31-32H,12,14,16-17H2,1H3,(H,30,34)/t27-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1912.846151 |
| Input SMILES | COc1ccc(cc1)CN1[C@@H](SCc2ccc(cc2)C(=O)NCCc2c[nH]c[nH+]2)Nc2c1[nH+]ccc2 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H30N6O2S/c1-35-23-10-6-19(7-11-23)16-33-25-24(3-2-13-29-25)32-27(33)36-17-20-4-8-21(9-5-20)26(34)30-14-12-22-15-28-18-31-22/h2-11,13,15,18,27-29,31-32H,12,14,16-17H2,1H3,(H,30,34)/t27-/m0/s1 |
| Total Energy | -1912.815749 |
| Entropy | 3.334395D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1912.814805 |
| Standard InChI Key | InChIKey=PPBFJFPNLUIHNF-MHZLTWQESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN2[C]3NC=CC=C3N[C@@H]2SC[C]4[CH][CH][C]([CH][CH]4)[C]([O])NCCC5=CN[CH]N5 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C[N]1[C]2[NH]C=[CH][CH]=[C]2N[C@@H]1SC[C]1[CH][CH][C]([CH][CH]1)[C]([NH]CCC1=C[NH][CH][NH]1)[O] |
| Gibbs energy | -1912.91422 |
| Thermal correction to Energy | 0.61878 |
| Thermal correction to Enthalpy | 0.619724 |
| Thermal correction to Gibbs energy | 0.520309 |
