| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N/C(=C/C1=CSC2=NC(=C([C@@H](N12)c3ccc(cc3)Cl)C(=O)Nc4ccccc4OC)C)/[O-] |
| Molar mass | 523.15707 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.02838 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.546102 |
| InChI | InChI=1/C27H28ClN4O3S/c1-5-16(2)29-23(33)14-20-15-36-27-30-17(3)24(25(32(20)27)18-10-12-19(28)13-11-18)26(34)31-21-8-6-7-9-22(21)35-4/h6-16,25,29H,5H2,1-4H3,(H,31,34)/t16-,25-/m0/s1/f/h31H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2337.592235 |
| Input SMILES | CC[C@@H](N/C(=C/C1=CSC2=NC(=C([C@@H](N12)c1ccc(cc1)Cl)C(=O)Nc1ccccc1OC)C)/[O-])C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28ClN4O3S/c1-5-16(2)29-23(33)14-20-15-36-27-30-17(3)24(25(32(20)27)18-10-12-19(28)13-11-18)26(34)31-21-8-6-7-9-22(21)35-4/h6-16,25,29H,5H2,1-4H3,(H,31,34)/t16-,25-/m0/s1 |
| Total Energy | -2337.559254 |
| Entropy | 3.476136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2337.55831 |
| Standard InChI Key | InChIKey=ZDNBAEZICGATHB-LMKMVOKYSA-N |
| Final Isomeric SMILES | CC[C@H](C)N[C]([O])[CH]C1=CS[C]2[N]C(=C([C@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N12)C(=O)N[C]4[CH][CH][CH][CH][C]4OC)C |
| SMILES | CC[C@@H](N[C]([CH][C]1=CS[C]2[N]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C(=[C]([N]2)C)C(=O)N[C]1[CH][CH][CH][CH][C]1OC)[O])C |
| Gibbs energy | -2337.661951 |
| Thermal correction to Energy | 0.579083 |
| Thermal correction to Enthalpy | 0.580028 |
| Thermal correction to Gibbs energy | 0.476386 |
