GENERAL INFO

Title: 000097275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -720.998165082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8373 0.7984 0.0007 1.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6052 -50.4408 -57.6704 -2.7092 -0.0031 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -720.998165067 Eh
Zero-point correction 0.089617 Eh
Thermal correction to Energy 0.097232 Eh
Thermal correction to Enthalpy 0.098176 Eh
Thermal correction to Gibbs Free Energy 0.056996 Eh
Sum of electronic and zero-point Energies -720.908548 Eh
Sum of electronic and thermal Energies -720.900933 Eh
Sum of electronic and thermal Enthalpies -720.899989 Eh
Sum of electronic and thermal Free Energies -720.941169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 0.8624 0.0007 1.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3699 -50.4903 -57.6706 -1.9878 -0.0033 0.0014

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