| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(sc(c2C#N)NC(=S)NC(=O)c3cc(ccc3N4CCOCC4)[N+](=O)[O-])C1 |
| Molar mass | 527.1661 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.74105 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.56317 |
| InChI | InChI=1/C25H29N5O4S2/c1-25(2,3)15-4-6-17-19(14-26)23(36-21(17)12-15)28-24(35)27-22(31)18-13-16(30(32)33)5-7-20(18)29-8-10-34-11-9-29/h5,7,13,15H,4,6,8-12H2,1-3H3,(H2,27,28,31,35)/t15-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2329.60796 |
| Input SMILES | N#Cc1c(NC(=S)NC(=O)c2cc(ccc2N2CCOCC2)[N+](=O)[O-])sc2c1CC[C@H](C2)C(C)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H29N5O4S2/c1-25(2,3)15-4-6-17-19(14-26)23(36-21(17)12-15)28-24(35)27-22(31)18-13-16(30(32)33)5-7-20(18)29-8-10-34-11-9-29/h5,7,13,15H,4,6,8-12H2,1-3H3,(H2,27,28,31,35)/t15-/m1/s1 |
| Total Energy | -2329.575546 |
| Entropy | 3.440584D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2329.574601 |
| Standard InChI Key | InChIKey=RUIYYEYXVRWIEN-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H]1CCC2=C(C1)S[C](NC(=S)NC(=O)[C]3[CH][C]([CH][CH][C]3N4CCOCC4)N([O])[O])[C]2C#N |
| SMILES | N#C[C]1[C](SC2=[C]1CC[C@H](C2)C(C)(C)C)NC(=S)NC(=O)[C]1[CH][C]([CH][CH][C]1N1CCOCC1)[N]([O])[O] |
| Gibbs energy | -2329.677182 |
| Thermal correction to Energy | 0.595585 |
| Thermal correction to Enthalpy | 0.596529 |
| Thermal correction to Gibbs energy | 0.493949 |
