GENERAL INFO

Title: 000077925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 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: -609.032600108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0263 -0.2240 0.0319 5.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7515 -44.9728 -44.0661 -3.4409 0.1401 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -609.032598774 Eh
Zero-point correction 0.101824 Eh
Thermal correction to Energy 0.109662 Eh
Thermal correction to Enthalpy 0.110606 Eh
Thermal correction to Gibbs Free Energy 0.068627 Eh
Sum of electronic and zero-point Energies -608.930775 Eh
Sum of electronic and thermal Energies -608.922937 Eh
Sum of electronic and thermal Enthalpies -608.921992 Eh
Sum of electronic and thermal Free Energies -608.963971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0023 -0.5407 0.0054 5.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9034 -45.6098 -44.0644 -4.7801 0.0089 0.0065

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