GENERAL INFO

Title: 000233162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O4S
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: -1368.55141240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6997 2.3396 2.9215 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8179 -139.4749 -139.5090 18.4444 10.1879 -0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1368.55144894 Eh
Zero-point correction 0.311501 Eh
Thermal correction to Energy 0.334565 Eh
Thermal correction to Enthalpy 0.335510 Eh
Thermal correction to Gibbs Free Energy 0.254996 Eh
Sum of electronic and zero-point Energies -1368.239948 Eh
Sum of electronic and thermal Energies -1368.216883 Eh
Sum of electronic and thermal Enthalpies -1368.215939 Eh
Sum of electronic and thermal Free Energies -1368.296453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7989 0.5547 -3.6548 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4229 -140.3598 -141.7230 -8.1541 16.1499 1.8634

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