GENERAL INFO

Title: 000053174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -1328.13918173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1600 0.0296 5.2086 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3385 -129.6023 -132.5917 10.1882 -20.9646 4.6042

JOB |

Energies

Energy Value Units
SCF Done: -1328.13915085 Eh
Zero-point correction 0.264308 Eh
Thermal correction to Energy 0.285047 Eh
Thermal correction to Enthalpy 0.285991 Eh
Thermal correction to Gibbs Free Energy 0.211053 Eh
Sum of electronic and zero-point Energies -1327.874843 Eh
Sum of electronic and thermal Energies -1327.854104 Eh
Sum of electronic and thermal Enthalpies -1327.853160 Eh
Sum of electronic and thermal Free Energies -1327.928098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0778 -2.0220 4.9042 8.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1674 -127.2993 -134.0738 2.6940 20.8655 -1.6028

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