GENERAL INFO

Title: 000003110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1366.78433761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6933 -1.5741 -1.7580 20.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0987 -144.7086 -141.9569 -27.5329 4.4970 0.4027

JOB |

Energies

Energy Value Units
SCF Done: -1366.78430798 Eh
Zero-point correction 0.278189 Eh
Thermal correction to Energy 0.298669 Eh
Thermal correction to Enthalpy 0.299613 Eh
Thermal correction to Gibbs Free Energy 0.228952 Eh
Sum of electronic and zero-point Energies -1366.506119 Eh
Sum of electronic and thermal Energies -1366.485639 Eh
Sum of electronic and thermal Enthalpies -1366.484695 Eh
Sum of electronic and thermal Free Energies -1366.555356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3392 2.5211 0.7487 18.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7197 -140.5981 -141.5996 -10.9469 6.4491 0.4403

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