GENERAL INFO

Title: 000106354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -1328.05315987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0380 -0.5032 5.1636 12.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4750 -128.6790 -128.2521 13.6972 -15.0817 -1.7738

JOB |

Energies

Energy Value Units
SCF Done: -1328.05316755 Eh
Zero-point correction 0.261629 Eh
Thermal correction to Energy 0.282158 Eh
Thermal correction to Enthalpy 0.283102 Eh
Thermal correction to Gibbs Free Energy 0.209970 Eh
Sum of electronic and zero-point Energies -1327.791539 Eh
Sum of electronic and thermal Energies -1327.771010 Eh
Sum of electronic and thermal Enthalpies -1327.770065 Eh
Sum of electronic and thermal Free Energies -1327.843198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9912 0.2043 -5.2827 12.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2838 -128.3552 -128.0028 -13.1503 13.3838 -1.9473

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