GENERAL INFO

Title: 000157483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 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: -722.193239991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0379 -0.8102 -1.7325 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4108 -60.0386 -49.9074 -9.0770 -0.8607 -2.3556

JOB |

Energies

Energy Value Units
SCF Done: -722.193238099 Eh
Zero-point correction 0.109938 Eh
Thermal correction to Energy 0.119732 Eh
Thermal correction to Enthalpy 0.120676 Eh
Thermal correction to Gibbs Free Energy 0.073696 Eh
Sum of electronic and zero-point Energies -722.083300 Eh
Sum of electronic and thermal Energies -722.073506 Eh
Sum of electronic and thermal Enthalpies -722.072562 Eh
Sum of electronic and thermal Free Energies -722.119542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1325 -0.4336 1.5837 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5899 -59.9645 -50.6218 9.7981 -2.8290 3.6510

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