GENERAL INFO

Title: 000083623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 2 S 2
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: -1157.22846692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7360 2.3773 0.0367 7.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0925 -65.2293 -70.0700 -5.3317 -4.2457 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -1157.22847897 Eh
Zero-point correction 0.109516 Eh
Thermal correction to Energy 0.121002 Eh
Thermal correction to Enthalpy 0.121946 Eh
Thermal correction to Gibbs Free Energy 0.070367 Eh
Sum of electronic and zero-point Energies -1157.118963 Eh
Sum of electronic and thermal Energies -1157.107477 Eh
Sum of electronic and thermal Enthalpies -1157.106533 Eh
Sum of electronic and thermal Free Energies -1157.158112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0872 -0.6678 0.5954 7.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3910 -65.3090 -67.4045 -2.3809 -3.6857 -3.7612

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