| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)N(Cc2cccnc2)c3nc4cc(cc(c4s3)C)C |
| Molar mass | 522.17593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23358 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.572643 |
| InChI | InChI=1/C27H30N4O3S2/c1-5-6-14-30(4)36(33,34)23-11-9-22(10-12-23)26(32)31(18-21-8-7-13-28-17-21)27-29-24-16-19(2)15-20(3)25(24)35-27/h7-13,15-17H,5-6,14,18H2,1-4H3 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2276.695643 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1nc2c(s1)c(C)cc(c2)C)Cc1cccnc1)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H30N4O3S2/c1-5-6-14-30(4)36(33,34)23-11-9-22(10-12-23)26(32)31(18-21-8-7-13-28-17-21)27-29-24-16-19(2)15-20(3)25(24)35-27/h7-13,15-17H,5-6,14,18H2,1-4H3 |
| Total Energy | -2276.662495 |
| Entropy | 3.564246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2276.661551 |
| Standard InChI Key | InChIKey=LFHMGFBCNRQTIW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN(C)[S](=O)(=O)c1ccc(cc1)C(=O)N(Cc2cccnc2)c3sc4c(C)cc(C)cc4n3 |
| SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1nc2c(s1)c(C)cc(c2)C)Cc1cccnc1)C |
| Gibbs energy | -2276.767819 |
| Thermal correction to Energy | 0.605791 |
| Thermal correction to Enthalpy | 0.606735 |
| Thermal correction to Gibbs energy | 0.500466 |
