GENERAL INFO

Title: 000133863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 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: -1500.07211836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8758 7.9857 -8.8919 12.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8044 -148.4696 -153.4970 -14.9658 -2.5148 5.3181

JOB |

Energies

Energy Value Units
SCF Done: -1500.07207696 Eh
Zero-point correction 0.339621 Eh
Thermal correction to Energy 0.364578 Eh
Thermal correction to Enthalpy 0.365523 Eh
Thermal correction to Gibbs Free Energy 0.282327 Eh
Sum of electronic and zero-point Energies -1499.732456 Eh
Sum of electronic and thermal Energies -1499.707499 Eh
Sum of electronic and thermal Enthalpies -1499.706554 Eh
Sum of electronic and thermal Free Energies -1499.789750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 7.4211 -9.5190 12.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6522 -142.4253 -156.7686 -15.9445 -2.8432 6.9415

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