GENERAL INFO

Title: 000171276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -1404.09062317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9840 3.8602 -2.4088 4.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7719 -102.4651 -103.2145 12.3317 -8.6130 -2.1370

JOB |

Energies

Energy Value Units
SCF Done: -1404.09062709 Eh
Zero-point correction 0.179490 Eh
Thermal correction to Energy 0.195361 Eh
Thermal correction to Enthalpy 0.196306 Eh
Thermal correction to Gibbs Free Energy 0.133330 Eh
Sum of electronic and zero-point Energies -1403.911138 Eh
Sum of electronic and thermal Energies -1403.895266 Eh
Sum of electronic and thermal Enthalpies -1403.894322 Eh
Sum of electronic and thermal Free Energies -1403.957297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8418 2.8721 3.5657 4.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2355 -102.5895 -101.4846 9.1928 9.2283 2.9805

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