GENERAL INFO

Title: 000120850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1465.41327231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0500 -2.6931 -1.1227 7.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1284 -103.6209 -107.3651 -4.7032 -5.5069 -4.8084

JOB |

Energies

Energy Value Units
SCF Done: -1465.41326023 Eh
Zero-point correction 0.235451 Eh
Thermal correction to Energy 0.255163 Eh
Thermal correction to Enthalpy 0.256107 Eh
Thermal correction to Gibbs Free Energy 0.183952 Eh
Sum of electronic and zero-point Energies -1465.177809 Eh
Sum of electronic and thermal Energies -1465.158097 Eh
Sum of electronic and thermal Enthalpies -1465.157153 Eh
Sum of electronic and thermal Free Energies -1465.229308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2883 1.8611 1.2764 7.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8373 -104.6646 -106.3100 0.2596 7.0386 -4.5633

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