GENERAL INFO

Title: 000003111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1367.35391556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1802 5.0211 -1.5611 5.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3402 -124.6210 -121.5663 5.9507 -18.0414 -1.6666

JOB |

Energies

Energy Value Units
SCF Done: -1367.35388680 Eh
Zero-point correction 0.288378 Eh
Thermal correction to Energy 0.310992 Eh
Thermal correction to Enthalpy 0.311936 Eh
Thermal correction to Gibbs Free Energy 0.236063 Eh
Sum of electronic and zero-point Energies -1367.065508 Eh
Sum of electronic and thermal Energies -1367.042895 Eh
Sum of electronic and thermal Enthalpies -1367.041950 Eh
Sum of electronic and thermal Free Energies -1367.117823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8074 2.3582 4.6335 5.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8435 -126.5125 -125.5145 17.0621 1.5302 -0.4714

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