GENERAL INFO

Title: 000221326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4S
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: -1327.96314085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6487 -3.4406 -1.2767 6.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2608 -144.8237 -124.6696 -16.2123 2.2584 5.2555

JOB |

Energies

Energy Value Units
SCF Done: -1327.96314169 Eh
Zero-point correction 0.262239 Eh
Thermal correction to Energy 0.281094 Eh
Thermal correction to Enthalpy 0.282038 Eh
Thermal correction to Gibbs Free Energy 0.212773 Eh
Sum of electronic and zero-point Energies -1327.700903 Eh
Sum of electronic and thermal Energies -1327.682048 Eh
Sum of electronic and thermal Enthalpies -1327.681103 Eh
Sum of electronic and thermal Free Energies -1327.750368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1922 -2.3981 -1.1296 6.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2175 -147.4540 -124.8725 -14.6692 -3.2465 -5.1876

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