GENERAL INFO

Title: 000192849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 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: -702.381160681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1555 -1.6960 0.7440 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8299 -51.8134 -57.7269 6.0373 -5.8772 0.7620

JOB |

Energies

Energy Value Units
SCF Done: -702.381180670 Eh
Zero-point correction 0.126013 Eh
Thermal correction to Energy 0.134406 Eh
Thermal correction to Enthalpy 0.135351 Eh
Thermal correction to Gibbs Free Energy 0.092073 Eh
Sum of electronic and zero-point Energies -702.255168 Eh
Sum of electronic and thermal Energies -702.246774 Eh
Sum of electronic and thermal Enthalpies -702.245830 Eh
Sum of electronic and thermal Free Energies -702.289108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1287 -1.5772 0.9742 1.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3761 -51.8157 -58.4203 5.5323 -6.6931 0.1316

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