GENERAL INFO

Title: 000138930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 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: -551.520085942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2966 0.0002 -1.2085 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5248 -29.6990 -30.4575 0.0005 -1.4895 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -551.520083554 Eh
Zero-point correction 0.055466 Eh
Thermal correction to Energy 0.060462 Eh
Thermal correction to Enthalpy 0.061406 Eh
Thermal correction to Gibbs Free Energy 0.027777 Eh
Sum of electronic and zero-point Energies -551.464618 Eh
Sum of electronic and thermal Energies -551.459622 Eh
Sum of electronic and thermal Enthalpies -551.458678 Eh
Sum of electronic and thermal Free Energies -551.492307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2322 -0.0006 -1.4175 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3010 -29.6990 -30.9471 0.0009 2.0929 -0.0005

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