| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(cc5Cl)Cl |
| Molar mass | 529.17732 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64554 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.597932 |
| InChI | InChI=1/C27H31Cl2N4O3/c1-36-19-3-5-24-21(13-19)17(14-32-24)6-9-31-25(34)22-15-33(16-27(22)7-10-30-11-8-27)26(35)20-4-2-18(28)12-23(20)29/h2-5,12-14,22,32H,6-11,15-16,30H2,1H3,(H,31,34)/t22-/m0/s1/f/h31H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2401.066677 |
| Input SMILES | COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2+]CC3)C(=O)c1ccc(cc1Cl)Cl)c[nH]2 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31Cl2N4O3/c1-36-19-3-5-24-21(13-19)17(14-32-24)6-9-31-25(34)22-15-33(16-27(22)7-10-30-11-8-27)26(35)20-4-2-18(28)12-23(20)29/h2-5,12-14,22,32H,6-11,15-16,30H2,1H3,(H,31,34)/t22-/m0/s1 |
| Total Energy | -2401.035363 |
| Entropy | 3.362033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2401.034419 |
| Standard InChI Key | InChIKey=JJSTXEZPFCYKHS-QFIPXVFZSA-N |
| Final Isomeric SMILES | COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)c5ccc(Cl)cc5Cl)c2c1 |
| SMILES | COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2]CC3)C(=O)c1ccc(cc1Cl)Cl)c[nH]2 |
| Gibbs energy | -2401.134658 |
| Thermal correction to Energy | 0.629247 |
| Thermal correction to Enthalpy | 0.630191 |
| Thermal correction to Gibbs energy | 0.529951 |
