GENERAL INFO

Title: 000272814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O4S
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: -1536.85643150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 1.2284 0.6879 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3233 -169.1497 -154.9150 -17.3064 22.8367 4.1993

JOB |

Energies

Energy Value Units
SCF Done: -1536.85636681 Eh
Zero-point correction 0.326151 Eh
Thermal correction to Energy 0.350427 Eh
Thermal correction to Enthalpy 0.351371 Eh
Thermal correction to Gibbs Free Energy 0.267119 Eh
Sum of electronic and zero-point Energies -1536.530216 Eh
Sum of electronic and thermal Energies -1536.505940 Eh
Sum of electronic and thermal Enthalpies -1536.504995 Eh
Sum of electronic and thermal Free Energies -1536.589248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 0.8665 0.7712 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3984 -179.2914 -147.6458 -25.6512 5.4586 -5.3072

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