GENERAL INFO

Title: 000145122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79559
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: -702.374640172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7410 0.1000 0.2712 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1854 -48.3646 -58.2369 5.0450 -0.9167 -0.0600

JOB |

Energies

Energy Value Units
SCF Done: -702.374629863 Eh
Zero-point correction 0.125016 Eh
Thermal correction to Energy 0.133925 Eh
Thermal correction to Enthalpy 0.134869 Eh
Thermal correction to Gibbs Free Energy 0.089532 Eh
Sum of electronic and zero-point Energies -702.249614 Eh
Sum of electronic and thermal Energies -702.240705 Eh
Sum of electronic and thermal Enthalpies -702.239761 Eh
Sum of electronic and thermal Free Energies -702.285098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7517 0.0615 0.1441 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9514 -48.2473 -58.3276 5.4479 -0.4512 0.1647

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