GENERAL INFO

Title: 000097632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -683.073355717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 2.9492 -1.5657 4.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1558 -42.3399 -49.0218 -7.4584 -1.6950 0.7128

JOB |

Energies

Energy Value Units
SCF Done: -683.073374677 Eh
Zero-point correction 0.096686 Eh
Thermal correction to Energy 0.105340 Eh
Thermal correction to Enthalpy 0.106284 Eh
Thermal correction to Gibbs Free Energy 0.063426 Eh
Sum of electronic and zero-point Energies -682.976688 Eh
Sum of electronic and thermal Energies -682.968035 Eh
Sum of electronic and thermal Enthalpies -682.967091 Eh
Sum of electronic and thermal Free Energies -683.009948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 -2.7366 -2.6425 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1528 -46.5870 -49.3538 -7.1519 -0.0593 -0.2446

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