| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CCNC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc5c(c4)OCO5)S(=O)(=O)N |
| Molar mass | 514.17603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13561 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.559792 |
| InChI | InChI=1/C24H30N5O6S/c25-36(31,32)19-4-1-16(2-5-19)7-10-26-24(30)17-8-11-29(12-9-17)14-22-27-23(28-35-22)18-3-6-20-21(13-18)34-15-33-20/h1-6,13,17,23,28-29H,7-12,14-15H2,(H,26,30)(H2,25,31,32)/t23-/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2043.208917 |
| Input SMILES | O=C(C1CC[NH+](CC1)Cc1onc(n1)c1ccc2c(c1)OCO2)NCCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C24H30N5O6S/c25-36(31,32)19-4-1-16(2-5-19)7-10-26-24(30)17-8-11-29(12-9-17)14-22-27-23(28-35-22)18-3-6-20-21(13-18)34-15-33-20/h1-6,13,17,23,28-29H,7-12,14-15H2,(H,26,30)(H2,25,31,32)/t23-/m0/s1 |
| Total Energy | -2043.178087 |
| Entropy | 3.476270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2043.177143 |
| Standard InChI Key | InChIKey=RMAGRIPBNVAPOC-QHCPKHFHSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC[NH](CC2)CC3=N[C@@H](NO3)c4ccc5OCOc5c4)cc1 |
| SMILES | O=C([C@@H]1CC[NH](CC1)CC1=N[C@@H](NO1)c1ccc2c(c1)OCO2)NCCc1ccc(cc1)S(=O)(=O)N |
| Gibbs energy | -2043.280788 |
| Thermal correction to Energy | 0.590622 |
| Thermal correction to Enthalpy | 0.591567 |
| Thermal correction to Gibbs energy | 0.487922 |
