GENERAL INFO

Title: 000068562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 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: -1045.29303911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3584 1.2399 -1.5263 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9425 -54.1073 -63.7215 -2.8728 1.2739 -3.6348

JOB |

Energies

Energy Value Units
SCF Done: -1045.29307074 Eh
Zero-point correction 0.120053 Eh
Thermal correction to Energy 0.129966 Eh
Thermal correction to Enthalpy 0.130911 Eh
Thermal correction to Gibbs Free Energy 0.084983 Eh
Sum of electronic and zero-point Energies -1045.173018 Eh
Sum of electronic and thermal Energies -1045.163104 Eh
Sum of electronic and thermal Enthalpies -1045.162160 Eh
Sum of electronic and thermal Free Energies -1045.208088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 -0.7465 1.8500 1.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0612 -55.8171 -61.9227 3.0377 -1.7457 -5.6174

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