GENERAL INFO

Title: 000036895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 3 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1516.50757947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5415 -0.4604 -0.1203 13.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8999 -113.1645 -121.9456 6.5751 -4.5646 -5.2094

JOB |

Energies

Energy Value Units
SCF Done: -1516.50764610 Eh
Zero-point correction 0.276547 Eh
Thermal correction to Energy 0.298049 Eh
Thermal correction to Enthalpy 0.298993 Eh
Thermal correction to Gibbs Free Energy 0.222792 Eh
Sum of electronic and zero-point Energies -1516.231099 Eh
Sum of electronic and thermal Energies -1516.209598 Eh
Sum of electronic and thermal Enthalpies -1516.208653 Eh
Sum of electronic and thermal Free Energies -1516.284854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4653 -3.3136 -0.2985 13.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0860 -115.3876 -123.6978 6.6548 -3.1656 -2.2342

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