GENERAL INFO

Title: 000073702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43280
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: -683.084123779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2774 3.5727 -0.0009 3.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9742 -48.6101 -50.1521 3.1355 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -683.084117538 Eh
Zero-point correction 0.097095 Eh
Thermal correction to Energy 0.105621 Eh
Thermal correction to Enthalpy 0.106565 Eh
Thermal correction to Gibbs Free Energy 0.064239 Eh
Sum of electronic and zero-point Energies -682.987022 Eh
Sum of electronic and thermal Energies -682.978497 Eh
Sum of electronic and thermal Enthalpies -682.977553 Eh
Sum of electronic and thermal Free Energies -683.019879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 3.6871 -0.0034 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4024 -49.9701 -50.1519 1.4843 -0.0015 0.0000

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