GENERAL INFO

Title: 000103013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 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: -815.641307476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5110 -3.7526 1.6738 8.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9656 -58.8375 -67.8103 7.5828 0.4302 -3.6474

JOB |

Energies

Energy Value Units
SCF Done: -815.641306533 Eh
Zero-point correction 0.149618 Eh
Thermal correction to Energy 0.160088 Eh
Thermal correction to Enthalpy 0.161032 Eh
Thermal correction to Gibbs Free Energy 0.113531 Eh
Sum of electronic and zero-point Energies -815.491689 Eh
Sum of electronic and thermal Energies -815.481219 Eh
Sum of electronic and thermal Enthalpies -815.480275 Eh
Sum of electronic and thermal Free Energies -815.527776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6540 3.6403 -1.2110 8.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9632 -57.9918 -68.1841 -6.4692 -0.8258 -3.5409

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