GENERAL INFO

Title: 000290017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NOS
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: -722.273732811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6755 0.4374 1.1923 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7853 -55.7629 -56.0475 7.4798 -2.0171 -1.1194

JOB |

Energies

Energy Value Units
SCF Done: -722.273727078 Eh
Zero-point correction 0.114401 Eh
Thermal correction to Energy 0.122380 Eh
Thermal correction to Enthalpy 0.123324 Eh
Thermal correction to Gibbs Free Energy 0.081715 Eh
Sum of electronic and zero-point Energies -722.159326 Eh
Sum of electronic and thermal Energies -722.151347 Eh
Sum of electronic and thermal Enthalpies -722.150403 Eh
Sum of electronic and thermal Free Energies -722.192012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6752 0.5007 1.1681 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5617 -59.8525 -55.8558 7.1192 2.3544 0.2288

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