| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@H](C(=O)N/N=C/c3ccc4c(c3)OCCO4)NC(=O)c5ccc(cc5)Cl |
| Molar mass | 503.14861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.95082 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.509536 |
| InChI | InChI=1/C27H25ClN4O4/c28-20-8-6-18(7-9-20)26(33)31-23(14-19-16-29-22-4-2-1-3-21(19)22)27(34)32-30-15-17-5-10-24-25(13-17)36-12-11-35-24/h1-10,13,15,22-23,29H,11-12,14,16H2,(H,31,33)(H,32,34)/b30-15+/t22-,23-/m1/s1/f/h31-32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2012.426255 |
| Input SMILES | O=C([C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccc(cc1)Cl)N/N=C/c1ccc2c(c1)OCCO2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25ClN4O4/c28-20-8-6-18(7-9-20)26(33)31-23(14-19-16-29-22-4-2-1-3-21(19)22)27(34)32-30-15-17-5-10-24-25(13-17)36-12-11-35-24/h1-10,13,15,22-23,29H,11-12,14,16H2,(H,31,33)(H,32,34)/b30-15+/t22-,23-/m1/s1 |
| Total Energy | -2012.397117 |
| Entropy | 3.245782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2012.396173 |
| Standard InChI Key | InChIKey=BFUUGVFIQQDJKK-CCBKRPESSA-N |
| Final Isomeric SMILES | Clc1ccc(cc1)C(=O)N[C@H](CC2=C3C=CC=C[C@H]3NC2)C(=O)N\N=C\c4ccc5OCCOc5c4 |
| SMILES | O=C([C@H](NC(=O)c1ccc(cc1)Cl)CC1=C2C=CC=C[C@H]2NC1)N/N=C/c1ccc2c(c1)OCCO2 |
| Gibbs energy | -2012.492946 |
| Thermal correction to Energy | 0.538674 |
| Thermal correction to Enthalpy | 0.539618 |
| Thermal correction to Gibbs energy | 0.442846 |
