GENERAL INFO

Title: 000105389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 3 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: -796.295582182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 8.8881 -0.0078 9.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4208 -55.7220 -63.1743 -0.3624 -0.0100 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -796.295593947 Eh
Zero-point correction 0.106588 Eh
Thermal correction to Energy 0.116000 Eh
Thermal correction to Enthalpy 0.116944 Eh
Thermal correction to Gibbs Free Energy 0.072100 Eh
Sum of electronic and zero-point Energies -796.189006 Eh
Sum of electronic and thermal Energies -796.179594 Eh
Sum of electronic and thermal Enthalpies -796.178650 Eh
Sum of electronic and thermal Free Energies -796.223494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 8.8231 -0.0096 9.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6507 -56.2044 -63.1744 -1.3504 -0.0080 -0.0113

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