GENERAL INFO

Title: 000058206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 6 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: -1703.11275130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1675 -3.6409 -3.3130 6.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6949 -147.7496 -170.1504 -16.4945 -5.8428 -11.5592

JOB |

Energies

Energy Value Units
SCF Done: -1703.11273620 Eh
Zero-point correction 0.317733 Eh
Thermal correction to Energy 0.346077 Eh
Thermal correction to Enthalpy 0.347021 Eh
Thermal correction to Gibbs Free Energy 0.254353 Eh
Sum of electronic and zero-point Energies -1702.795003 Eh
Sum of electronic and thermal Energies -1702.766659 Eh
Sum of electronic and thermal Enthalpies -1702.765715 Eh
Sum of electronic and thermal Free Energies -1702.858383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2796 -1.2825 -4.6524 6.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1394 -140.4603 -174.1965 -8.1165 -11.6720 4.3180

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