GENERAL INFO

Title: 000006599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -968.988439977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7414 -1.7226 0.0174 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8155 -54.0987 -53.8703 -3.8237 0.0533 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -968.988424004 Eh
Zero-point correction 0.096883 Eh
Thermal correction to Energy 0.105174 Eh
Thermal correction to Enthalpy 0.106118 Eh
Thermal correction to Gibbs Free Energy 0.063124 Eh
Sum of electronic and zero-point Energies -968.891541 Eh
Sum of electronic and thermal Energies -968.883250 Eh
Sum of electronic and thermal Enthalpies -968.882306 Eh
Sum of electronic and thermal Free Energies -968.925300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5741 -2.0476 0.0010 4.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8624 -54.7023 -53.8702 2.4402 0.0010 -0.0155

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