GENERAL INFO

Title: 000243161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O2S
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: -1288.55709702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3991 4.5460 1.3536 5.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8444 -125.6004 -125.1412 -15.8634 -9.9995 0.8812

JOB |

Energies

Energy Value Units
SCF Done: -1288.55707600 Eh
Zero-point correction 0.289127 Eh
Thermal correction to Energy 0.310133 Eh
Thermal correction to Enthalpy 0.311077 Eh
Thermal correction to Gibbs Free Energy 0.234435 Eh
Sum of electronic and zero-point Energies -1288.267949 Eh
Sum of electronic and thermal Energies -1288.246943 Eh
Sum of electronic and thermal Enthalpies -1288.245999 Eh
Sum of electronic and thermal Free Energies -1288.322641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 4.7133 0.2820 5.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5090 -124.2125 -125.4630 -17.1005 -6.3535 1.0514

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