GENERAL INFO

Title: 000062481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 1 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: -491.305149585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4787 -0.9073 1.0574 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0417 -24.6421 -24.4227 -1.9320 2.2516 -0.7140

JOB |

Energies

Energy Value Units
SCF Done: -491.305149504 Eh
Zero-point correction 0.017809 Eh
Thermal correction to Energy 0.021661 Eh
Thermal correction to Enthalpy 0.022605 Eh
Thermal correction to Gibbs Free Energy -0.006035 Eh
Sum of electronic and zero-point Energies -491.287341 Eh
Sum of electronic and thermal Energies -491.283488 Eh
Sum of electronic and thermal Enthalpies -491.282544 Eh
Sum of electronic and thermal Free Energies -491.311185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6864 0.9323 0.0000 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4915 -24.9175 -25.2548 -2.5191 0.0000 0.0000

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