| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccc(c(c4)Cl)OC)C |
| Molar mass | 523.1683 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.9337 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.553753 |
| InChI | InChI=1/C27H32FN5O3/c28-22-9-1-2-10-24(22)32-13-15-33(16-14-32)25(34)12-11-23-27(35)29-26(31-30-23)20-7-4-8-21(17-20)36-18-19-5-3-6-19/h1-2,4,7-10,17,19,26,31H,3,5-6,11-16,18H2,(H,29,35)/t26-/m0/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2333.49238 |
| Input SMILES | COc1ccc(cc1Cl)C(=O)NC(=S)Nc1cc2nn(nc2cc1C)c1ccc(cc1)[NH+](CC)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H32FN5O3/c28-22-9-1-2-10-24(22)32-13-15-33(16-14-32)25(34)12-11-23-27(35)29-26(31-30-23)20-7-4-8-21(17-20)36-18-19-5-3-6-19/h1-2,4,7-10,17,19,26,31H,3,5-6,11-16,18H2,(H,29,35)/t26-/m0/s1 |
| Total Energy | -2333.460017 |
| Entropy | 3.449203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2333.459073 |
| Standard InChI Key | InChIKey=RCQADKTVEFRZDX-SANMLTNESA-N |
| Final Isomeric SMILES | CC[NH](CC)c1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3n2 |
| SMILES | CC[NH](c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccc(c(c1)Cl)OC)CC |
| Gibbs energy | -2333.561911 |
| Thermal correction to Energy | 0.586116 |
| Thermal correction to Enthalpy | 0.58706 |
| Thermal correction to Gibbs energy | 0.484222 |
