GENERAL INFO

Title: 000134185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 4 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: -965.973549730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9520 -1.9847 -3.0516 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9300 -73.2296 -79.8301 11.6172 0.8896 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -965.973522022 Eh
Zero-point correction 0.155668 Eh
Thermal correction to Energy 0.169739 Eh
Thermal correction to Enthalpy 0.170684 Eh
Thermal correction to Gibbs Free Energy 0.112512 Eh
Sum of electronic and zero-point Energies -965.817854 Eh
Sum of electronic and thermal Energies -965.803783 Eh
Sum of electronic and thermal Enthalpies -965.802838 Eh
Sum of electronic and thermal Free Energies -965.861010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -1.8202 -3.2771 4.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0806 -74.4374 -79.6642 10.8645 0.3544 1.6267

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