GENERAL INFO

Title: 000070191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 2 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: -722.314397833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7741 0.4770 4.8667 6.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5278 -55.1837 -50.7911 -0.3619 -5.2591 0.6225

JOB |

Energies

Energy Value Units
SCF Done: -722.314380935 Eh
Zero-point correction 0.123658 Eh
Thermal correction to Energy 0.133639 Eh
Thermal correction to Enthalpy 0.134584 Eh
Thermal correction to Gibbs Free Energy 0.089180 Eh
Sum of electronic and zero-point Energies -722.190723 Eh
Sum of electronic and thermal Energies -722.180741 Eh
Sum of electronic and thermal Enthalpies -722.179797 Eh
Sum of electronic and thermal Free Energies -722.225201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3869 -0.0077 5.1658 6.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5262 -55.2629 -51.7654 0.0124 -5.0456 -0.0025

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