GENERAL INFO

Title: 000019526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 S 2
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: -1008.24687839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7793 -2.5715 -1.3386 3.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3276 -60.6509 -60.7979 -1.5707 -1.7455 -1.3183

JOB |

Energies

Energy Value Units
SCF Done: -1008.24688178 Eh
Zero-point correction 0.126396 Eh
Thermal correction to Energy 0.136372 Eh
Thermal correction to Enthalpy 0.137316 Eh
Thermal correction to Gibbs Free Energy 0.090219 Eh
Sum of electronic and zero-point Energies -1008.120486 Eh
Sum of electronic and thermal Energies -1008.110510 Eh
Sum of electronic and thermal Enthalpies -1008.109566 Eh
Sum of electronic and thermal Free Energies -1008.156663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0164 -2.7396 0.0083 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2521 -62.0898 -59.8591 1.2260 0.0257 -0.0560

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