| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@]1(C(=O)N(C(=O)N1)Cc2cc(oc-3c/c(=[NH+]\C(=O)C)/ccc23)O)c4ccc(cc4)Cl |
| Molar mass | 458.14827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.14403 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.493116 |
| InChI | InChI=1/C23H25ClN3O5/c1-3-23(15-4-6-16(24)7-5-15)21(30)27(22(31)26-23)12-14-10-20(29)32-19-11-17(25-13(2)28)8-9-18(14)19/h4-7,10,19,29H,3,8-9,11-12H2,1-2H3,(H,25,28)(H,26,31)/t19-,23+/m1/s1/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1882.005599 |
| Input SMILES | CC[C@]1(NC(=O)N(C1=O)Cc1cc(O)oc2-c1cc/c(=[NH+]/C(=O)C)/c2)c1ccc(cc1)Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25ClN3O5/c1-3-23(15-4-6-16(24)7-5-15)21(30)27(22(31)26-23)12-14-10-20(29)32-19-11-17(25-13(2)28)8-9-18(14)19/h4-7,10,19,29H,3,8-9,11-12H2,1-2H3,(H,25,28)(H,26,31)/t19-,23+/m1/s1 |
| Total Energy | -1881.977282 |
| Entropy | 3.083985D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.976338 |
| Standard InChI Key | InChIKey=CCVQVESBALGTDH-XXBNENTESA-N |
| Final Isomeric SMILES | CC[C@]1(NC(=O)N(CC2=C3CC[C](C[C@H]3OC(=C2)O)NC(C)=O)C1=O)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | CC[C@]1(NC(=O)N(C1=O)CC1=C2CC[C]([NH]C(=O)C)C[C@H]2OC(=C1)O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1882.068287 |
| Thermal correction to Energy | 0.521432 |
| Thermal correction to Enthalpy | 0.522376 |
| Thermal correction to Gibbs energy | 0.430427 |
