| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(nc(s1)NC(=O)CSc2nc(c(c(n2)[O-])C#N)c3ccccc3)c4ccccc4 |
| Molar mass | 516.08002 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.7239 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.42312 |
| InChI | InChI=1/C25H18N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31)/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2323.605833 |
| Input SMILES | CCOC(=O)c1sc(nc1c1ccccc1)NC(=O)CSc1nc([O-])c(c(n1)c1ccccc1)C#N |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C25H18N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31) |
| Total Energy | -2323.57527 |
| Entropy | 3.371457D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2323.574326 |
| Standard InChI Key | InChIKey=MWZHPANZJYLENV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1S[C]([N][C]1[C]2[CH][CH][CH][CH][CH]2)NC(=O)CS[C]3[N][C]([C]4[CH][CH][CH][CH][CH]4)[C](C#N)C(=O)[N]3 |
| SMILES | CCOC(=O)[C]1[C]([N][C](S1)NC(=O)CS[C]1[N]C(=O)[C]([C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C#N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2323.674846 |
| Thermal correction to Energy | 0.453683 |
| Thermal correction to Enthalpy | 0.454627 |
| Thermal correction to Gibbs energy | 0.354107 |
