GENERAL INFO

Title: 000081492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3 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: -1308.63842990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8024 1.4917 1.5223 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6501 -96.7331 -87.4090 -6.8032 4.6931 1.9367

JOB |

Energies

Energy Value Units
SCF Done: -1308.63838297 Eh
Zero-point correction 0.129868 Eh
Thermal correction to Energy 0.142152 Eh
Thermal correction to Enthalpy 0.143096 Eh
Thermal correction to Gibbs Free Energy 0.088368 Eh
Sum of electronic and zero-point Energies -1308.508515 Eh
Sum of electronic and thermal Energies -1308.496231 Eh
Sum of electronic and thermal Enthalpies -1308.495287 Eh
Sum of electronic and thermal Free Energies -1308.550015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7324 -1.4799 1.5690 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2863 -95.0995 -87.2218 -8.4191 -5.2341 -1.4110

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