| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N2[C@@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@H](C(C)C)C(=O)NC(=O)N |
| Molar mass | 451.19162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.62865 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.517818 |
| InChI | InChI=1/C23H27N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,25,28H,12H2,1-3H3,(H3,24,26,30,31)/t19-,23-/m1/s1/f/h26H,24H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1759.891276 |
| Input SMILES | NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1NN=C(N1c1cccc(c1)C)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H27N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,25,28H,12H2,1-3H3,(H3,24,26,30,31)/t19-,23-/m1/s1 |
| Total Energy | -1759.862068 |
| Entropy | 3.172095D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.861124 |
| Standard InChI Key | InChIKey=XDPKBTNNRJMTOX-AUSIDOKSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N]N[C@H]2S[C@H](C(C)C)C(=O)NC(N)=O)[C]3CN[C]4C=CC=C[C]34 |
| SMILES | NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1[NH][N][C]([C]2[C]3[CH]=[CH][CH]=[CH][C]3NC2)[N@]1[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1759.9557 |
| Thermal correction to Energy | 0.547026 |
| Thermal correction to Enthalpy | 0.54797 |
| Thermal correction to Gibbs energy | 0.453394 |
