retrievium

CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C
Molar mass	421.08919
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	8.55954
Number of basis functions	470
Zero Point Vibrational Energy	0.41728
InChI	InChI=1/C19H21N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3/t7-,8+,10+,11+,12-,13-,14-/m0/s1
Number of occupied orbitals	111
Energy at 0K	-2009.549623
Input SMILES	[O-]C(=O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2
Number of orbitals	470
Number of virtual orbitals	359
Standard InChI	InChI=1S/C19H21N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3/t7-,8+,10+,11+,12-,13-,14-/m0/s1
Total Energy	-2009.526208
Entropy	2.689418D-04
Number of imaginary frequencies	0
Enthalpy	-2009.525264
Standard InChI Key	InChIKey=PXUQYJNAPLCVLL-KDFLUZALSA-N
Final Isomeric SMILES	CC1(C)[C@H]2SC(=O)N=C2S[C@H]3[C@@H]4C[C@@H]([C@@H]5[C@@H]4C(=O)N(CCC[C]([O])[O])C5=O)[C@H]13
SMILES	[O][C]([O])CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2
Gibbs energy	-2009.605449
Thermal correction to Energy	0.440695
Thermal correction to Enthalpy	0.441639
Thermal correction to Gibbs energy	0.361454