| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCc2c(c(c(s2)NC(=O)C[NH2+]CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N)C(=O)N)C1 |
| Molar mass | 490.15827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67385 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.539449 |
| InChI | InChI=1/C22H28N5O4S2/c23-19(30)17-11-5-1-3-7-13(11)32-21(17)26-15(28)9-25-10-16(29)27-22-18(20(24)31)12-6-2-4-8-14(12)33-22/h1-10,25H2,(H2,23,30)(H2,24,31)(H,26,28)(H,27,29)/f/h26-27H,23-24H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2215.473985 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)N)CCCC2)C[NH2+]CC(=O)Nc1sc2c(c1C(=O)N)CCCC2 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C22H28N5O4S2/c23-19(30)17-11-5-1-3-7-13(11)32-21(17)26-15(28)9-25-10-16(29)27-22-18(20(24)31)12-6-2-4-8-14(12)33-22/h1-10,25H2,(H2,23,30)(H2,24,31)(H,26,28)(H,27,29) |
| Total Energy | -2215.444063 |
| Entropy | 3.234312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2215.443119 |
| Standard InChI Key | InChIKey=BWMIBTWIJLCLFC-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]([O])c1c2CCCCc2sc1NC(=O)C[NH2]CC(=O)Nc3sc4CCCCc4c3[C](N)[O] |
| SMILES | O=[C]([NH][C]1SC2=[C]([C]=1[C]([O])[NH2])CCCC2)C[NH2]C[C]([NH][C]1SC2=[C]([C]=1[C]([O])[NH2])CCCC2)=O |
| Gibbs energy | -2215.53955 |
| Thermal correction to Energy | 0.569371 |
| Thermal correction to Enthalpy | 0.570315 |
| Thermal correction to Gibbs energy | 0.473884 |
