GENERAL INFO

Title: 000089034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -930.066930680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4113 -0.3320 3.7186 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3192 -67.9864 -80.5426 -8.1139 -0.5608 2.7459

JOB |

Energies

Energy Value Units
SCF Done: -930.067004545 Eh
Zero-point correction 0.178582 Eh
Thermal correction to Energy 0.192201 Eh
Thermal correction to Enthalpy 0.193145 Eh
Thermal correction to Gibbs Free Energy 0.138587 Eh
Sum of electronic and zero-point Energies -929.888422 Eh
Sum of electronic and thermal Energies -929.874804 Eh
Sum of electronic and thermal Enthalpies -929.873859 Eh
Sum of electronic and thermal Free Energies -929.928417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 -1.8283 -3.4004 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1633 -70.0577 -77.1522 7.2669 -2.2695 -6.0003

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