| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)n1c(nnn1)[C@H](c2cc3cc(ccc3[nH]c2=O)C)[NH+](Cc4cccs4)C[C@@H]5CCCO5 |
| Molar mass | 507.25422 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0284 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.646197 |
| InChI | InChI=1/C27H39N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-14-18(2)10-11-23(19)28-26(22)34)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h7,9-11,13-15,20,24-25,29-32H,5-6,8,12,16-17H2,1-4H3,(H,28,34)/t20-,24-,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1915.854024 |
| Input SMILES | CCC(n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)[NH+](Cc1cccs1)C[C@@H]1CCCO1)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H39N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-14-18(2)10-11-23(19)28-26(22)34)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h7,9-11,13-15,20,24-25,29-32H,5-6,8,12,16-17H2,1-4H3,(H,28,34)/t20-,24-,25+/m0/s1 |
| Total Energy | -1915.821894 |
| Entropy | 3.357806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.82095 |
| Standard InChI Key | InChIKey=XOLXPLDDUFQQPT-KSNOWIBYSA-N |
| Final Isomeric SMILES | CCC(C)(C)N1NNN[C@H]1[C@@H]([NH](C[C@@H]2CCCO2)Cc3sccc3)C4=Cc5cc(C)ccc5NC4=O |
| SMILES | CCC(N1NNN[C@H]1[C@H](c1cc2cc(C)ccc2[nH]c1=O)[NH](Cc1cccs1)C[C@@H]1CCCO1)(C)C |
| Gibbs energy | -1915.921063 |
| Thermal correction to Energy | 0.678327 |
| Thermal correction to Enthalpy | 0.679271 |
| Thermal correction to Gibbs energy | 0.579158 |
