| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)NC5CCCCC5 |
| Molar mass | 548.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20038 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.547557 |
| InChI | InChI=1/C27H30N2O6S/c1-6-35-20-12-17(9-10-19(20)31)22-21(23(32)18-11-13(2)7-8-14(18)3)24(33)26(34)29(22)27-28-15(4)25(36-27)16(5)30/h7-12,15,21-22,25,27-28,31H,6H2,1-5H3/t15-,21+,22-,25-,27+/m1/s1 |
| Number of occupied orbitals | 144 |
| Energy at 0K | -2712.888871 |
| Input SMILES | O=S(=O)(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H30N2O6S/c1-6-35-20-12-17(9-10-19(20)31)22-21(23(32)18-11-13(2)7-8-14(18)3)24(33)26(34)29(22)27-28-15(4)25(36-27)16(5)30/h7-12,15,21-22,25,27-28,31H,6H2,1-5H3/t15-,21+,22-,25-,27+/m1/s1 |
| Total Energy | -2712.857955 |
| Entropy | 3.435016D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2712.857011 |
| Standard InChI Key | InChIKey=NLOLQHYTUYMAPN-YCGYAWKNSA-N |
| Final Isomeric SMILES | O[S](=O)(N(Cc1sccc1)Cc2ccc3OCOc3c2)c4ccc(cc4)[S](=O)(=O)NC5CCCCC5 |
| SMILES | O[S@](=O)(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1 |
| Gibbs energy | -2712.959426 |
| Thermal correction to Energy | 0.578473 |
| Thermal correction to Enthalpy | 0.579417 |
| Thermal correction to Gibbs energy | 0.477002 |
